Materials Data on RbMgCO3F by Materials Project

doi:10.17188/1721896

Title: Materials Data on RbMgCO3F by Materials Project

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Abstract

RbMgCO3F crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to ten O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.23 Å. There are one shorter (3.11 Å) and two longer (3.14 Å) Rb–F bond lengths. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.03 Å) and two longer (2.23 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Rb1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1190296

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; RbMgCO3F; C-F-Mg-O-Rb

OSTI Identifier:: 1721896

DOI:: https://doi.org/10.17188/1721896

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                    The Materials Project. Materials Data on RbMgCO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721896.

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                    The Materials Project. Materials Data on RbMgCO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1721896

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                    The Materials Project. 2020.  
"Materials Data on RbMgCO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1721896.  https://www.osti.gov/servlets/purl/1721896. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1721896,

  title        = {Materials Data on RbMgCO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbMgCO3F crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to ten O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.23 Å. There are one shorter (3.11 Å) and two longer (3.14 Å) Rb–F bond lengths. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.03 Å) and two longer (2.23 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Rb1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Mg2+, and one C4+ atom. F1- is bonded in a linear geometry to three equivalent Rb1+ and two equivalent Mg2+ atoms.},

  doi          = {10.17188/1721896},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721896

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